Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350781/Gau-14346.inp" -scrdir="/scratch/webmo-13362/350781/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------------------- 2H-123-triazole (2H-prot) ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 4 A5 5 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.45238 B2 1.29711 B3 1.46452 B4 1.45238 B5 1.08241 B6 1.08241 B7 1.03697 B8 1.03697 A1 102.63505 A2 111.34417 A3 112.04157 A4 127.6739 A5 127.6739 A6 109.20107 A7 109.20107 D1 0. D2 0. D3 180. D4 180. D5 121.11233 D6 -121.11233 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.452375 3 6 0 1.265695 0.000000 1.736104 4 6 0 2.084204 0.000000 0.521664 5 7 0 1.346224 0.000000 -0.545046 6 1 0 3.164360 0.000000 0.451914 7 1 0 1.606402 0.000000 2.763489 8 1 0 -0.506012 -0.838417 -0.341042 9 1 0 -0.506012 0.838417 -0.341042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.452375 0.000000 3 C 2.148497 1.297106 0.000000 4 C 2.148497 2.282571 1.464522 0.000000 5 N 1.452375 2.408736 2.282571 1.297106 0.000000 6 H 3.196467 3.318749 2.292177 1.082405 2.073535 7 H 3.196467 2.073535 1.082405 2.292177 3.318749 8 H 1.036967 2.043364 2.855945 2.855945 2.043364 9 H 1.036967 2.043364 2.855945 2.855945 2.043364 6 7 8 9 6 H 0.000000 7 H 2.787582 0.000000 8 H 3.847512 3.847512 0.000000 9 H 3.847512 3.847512 1.676834 0.000000 Stoichiometry C2H4N3(1+) Framework group C2V[C2(N),SGV(C2H2N2),SGV'(H2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.084734 2 7 0 0.000000 -1.204368 0.273013 3 6 0 0.000000 -0.732261 -0.935126 4 6 0 0.000000 0.732261 -0.935126 5 7 0 0.000000 1.204368 0.273013 6 1 0 0.000000 1.393791 -1.791852 7 1 0 0.000000 -1.393791 -1.791852 8 1 0 -0.838417 0.000000 1.694945 9 1 0 0.838417 0.000000 1.694945 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4942701 8.5912975 4.6271380 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 170.5700352874 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 0.000000 0.000000 1.084734 2 N 2 1.8300 1.100 0.000000 -1.204368 0.273013 3 C 3 1.9255 1.100 0.000000 -0.732261 -0.935126 4 C 4 1.9255 1.100 0.000000 0.732261 -0.935126 5 N 5 1.8300 1.100 0.000000 1.204368 0.273013 6 H 6 1.4430 1.100 0.000000 1.393791 -1.791852 7 H 7 1.4430 1.100 0.000000 -1.393791 -1.791852 8 H 8 1.4430 1.100 -0.838417 0.000000 1.694945 9 H 9 1.4430 1.100 0.838417 0.000000 1.694945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.95D-03 NBF= 34 9 13 27 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 13 27 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9904658. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 2265483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 5.25D-15 for 720 464. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 838 816. Error on total polarization charges = 0.00150 SCF Done: E(RHF) = -241.165610632 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0038 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully in-core method, ICMem= 19293411. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3281570968D-01 E2= -0.9676945183D-01 alpha-beta T2 = 0.1846434907D+00 E2= -0.5414615692D+00 beta-beta T2 = 0.3281570968D-01 E2= -0.9676945183D-01 ANorm= 0.1118156926D+01 E2 = -0.7350004729D+00 EUMP2 = -0.24190061110505D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.78966 -15.69733 -15.69729 -11.36974 -11.36893 Alpha occ. eigenvalues -- -1.49035 -1.26595 -1.21241 -0.93479 -0.88553 Alpha occ. eigenvalues -- -0.83663 -0.80519 -0.68571 -0.68164 -0.57203 Alpha occ. eigenvalues -- -0.55333 -0.53872 -0.49260 Alpha virt. eigenvalues -- 0.02160 0.17567 0.17594 0.23545 0.24567 Alpha virt. eigenvalues -- 0.25320 0.27449 0.29009 0.35208 0.48915 Alpha virt. eigenvalues -- 0.54354 0.69455 0.69460 0.75044 0.78216 Alpha virt. eigenvalues -- 0.80369 0.83663 0.86655 0.88665 0.89468 Alpha virt. eigenvalues -- 0.95652 0.98505 0.99600 1.01026 1.03581 Alpha virt. eigenvalues -- 1.04921 1.05814 1.08699 1.10849 1.11683 Alpha virt. eigenvalues -- 1.16617 1.36311 1.36951 1.52532 1.56857 Alpha virt. eigenvalues -- 1.65303 1.68421 1.71491 1.73323 1.76785 Alpha virt. eigenvalues -- 2.08804 2.11907 2.19050 2.22990 2.32039 Alpha virt. eigenvalues -- 2.33121 2.35973 2.46367 2.50849 2.51719 Alpha virt. eigenvalues -- 2.58663 2.70855 2.79480 2.80238 2.84621 Alpha virt. eigenvalues -- 2.89185 2.97774 3.05215 3.19083 3.30195 Alpha virt. eigenvalues -- 4.02983 4.19163 4.36466 4.41142 4.66843 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.78966 -15.69733 -15.69729 -11.36974 -11.36893 1 1 N 1S 0.99506 0.00000 -0.00376 -0.00001 0.00000 2 2S 0.02505 0.00000 0.00017 -0.00020 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00033 0.00000 0.00000 -0.00009 5 2PZ -0.00019 0.00000 -0.00020 -0.00004 0.00000 6 3S -0.00344 0.00000 0.00269 0.00108 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00057 0.00000 0.00000 0.00039 9 3PZ 0.00079 0.00000 -0.00068 -0.00095 0.00000 10 4XX -0.00316 0.00000 -0.00001 0.00000 0.00000 11 4YY -0.00347 0.00000 -0.00042 0.00006 0.00000 12 4ZZ -0.00332 0.00000 -0.00026 0.00014 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00025 0.00000 0.00000 0.00011 16 2 N 1S 0.00249 0.70380 0.70377 -0.00028 -0.00033 17 2S 0.00010 0.01725 0.01712 0.00014 0.00008 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00022 0.00164 0.00153 0.00001 -0.00004 20 2PZ 0.00017 -0.00049 -0.00052 -0.00003 0.00000 21 3S 0.00137 -0.00375 -0.00291 -0.00007 0.00148 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00066 -0.00181 -0.00168 -0.00052 0.00021 24 3PZ 0.00021 0.00069 0.00025 0.00001 0.00017 25 4XX -0.00012 -0.00207 -0.00218 0.00014 0.00004 26 4YY -0.00008 -0.00201 -0.00210 -0.00018 -0.00032 27 4ZZ -0.00009 -0.00180 -0.00181 -0.00016 -0.00033 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00001 -0.00020 -0.00025 -0.00003 0.00008 31 3 C 1S -0.00001 0.00000 0.00002 0.70388 0.70415 32 2S -0.00014 0.00017 0.00016 0.01934 0.01922 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00005 -0.00008 0.00011 0.00035 35 2PZ -0.00007 -0.00008 -0.00008 0.00050 0.00054 36 3S -0.00012 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populations: 1 1 1 N 1S 1.99563 2 2S 0.78538 3 2PX 0.87973 4 2PY 0.72653 5 2PZ 0.83795 6 3S 0.74838 7 3PX 0.56562 8 3PY 0.30348 9 3PZ 0.44579 10 4XX 0.02745 11 4YY 0.02141 12 4ZZ 0.02591 13 4XY 0.01030 14 4XZ 0.01991 15 4YZ 0.01921 16 2 N 1S 1.99634 17 2S 0.83284 18 2PX 0.68801 19 2PY 0.79254 20 2PZ 0.75727 21 3S 0.95015 22 3PX 0.52502 23 3PY 0.39830 24 3PZ 0.26990 25 4XX -0.00985 26 4YY 0.00478 27 4ZZ 0.01486 28 4XY 0.00620 29 4XZ 0.01014 30 4YZ 0.02199 31 3 C 1S 1.99658 32 2S 0.70653 33 2PX 0.43894 34 2PY 0.74272 35 2PZ 0.76257 36 3S 0.45055 37 3PX 0.31336 38 3PY 0.21882 39 3PZ 0.18030 40 4XX -0.02088 41 4YY 0.02827 42 4ZZ 0.03816 43 4XY 0.00390 44 4XZ 0.01232 45 4YZ 0.02093 46 4 C 1S 1.99658 47 2S 0.70653 48 2PX 0.43894 49 2PY 0.74272 50 2PZ 0.76257 51 3S 0.45055 52 3PX 0.31336 53 3PY 0.21882 54 3PZ 0.18030 55 4XX -0.02088 56 4YY 0.02827 57 4ZZ 0.03816 58 4XY 0.00390 59 4XZ 0.01232 60 4YZ 0.02093 61 5 N 1S 1.99634 62 2S 0.83284 63 2PX 0.68801 64 2PY 0.79254 65 2PZ 0.75727 66 3S 0.95015 67 3PX 0.52502 68 3PY 0.39830 69 3PZ 0.26990 70 4XX -0.00985 71 4YY 0.00478 72 4ZZ 0.01486 73 4XY 0.00620 74 4XZ 0.01014 75 4YZ 0.02199 76 6 H 1S 0.50335 77 2S 0.15705 78 7 H 1S 0.50335 79 2S 0.15705 80 8 H 1S 0.45026 81 2S 0.03145 82 9 H 1S 0.45026 83 2S 0.03145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.758046 0.155263 -0.121228 -0.121228 0.155263 0.003750 2 N 0.155263 6.747120 0.517647 -0.040326 -0.063811 0.001415 3 C -0.121228 0.517647 4.791472 0.394136 -0.040326 -0.018882 4 C -0.121228 -0.040326 0.394136 4.791472 0.517647 0.368603 5 N 0.155263 -0.063811 -0.040326 0.517647 6.747120 -0.023874 6 H 0.003750 0.001415 -0.018882 0.368603 -0.023874 0.328685 7 H 0.003750 -0.023874 0.368603 -0.018882 0.001415 0.000807 8 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 9 H 0.289536 -0.017476 0.000819 0.000819 -0.017476 -0.000051 7 8 9 1 N 0.003750 0.289536 0.289536 2 N -0.023874 -0.017476 -0.017476 3 C 0.368603 0.000819 0.000819 4 C -0.018882 0.000819 0.000819 5 N 0.001415 -0.017476 -0.017476 6 H 0.000807 -0.000051 -0.000051 7 H 0.328685 -0.000051 -0.000051 8 H -0.000051 0.235096 -0.009504 9 H -0.000051 -0.009504 0.235096 Mulliken charges: 1 1 N -0.412688 2 N -0.258481 3 C 0.106939 4 C 0.106939 5 N -0.258481 6 H 0.339599 7 H 0.339599 8 H 0.518288 9 H 0.518288 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.623887 2 N -0.258481 3 C 0.446538 4 C 0.446538 5 N -0.258481 Electronic spatial extent (au): = 277.4938 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2747 YY= -30.1681 ZZ= -10.5184 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2876 YY= -8.1810 ZZ= 11.4686 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.5933 XYY= 0.0000 XXY= 0.0000 XXZ= 6.3326 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.7368 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.2269 YYYY= -179.8402 ZZZZ= -96.6989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.4708 XXZZ= -20.7520 YYZZ= -39.6854 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.705700352874D+02 E-N=-8.953462903256D+02 KE= 2.402413352484D+02 Symmetry A1 KE= 1.410856905320D+02 Symmetry A2 KE= 3.037268541395D+00 Symmetry B1 KE= 5.366933941791D+00 Symmetry B2 KE= 9.075144223320D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.789657 22.081936 2 (B2)--O -15.697330 22.093665 3 (A1)--O -15.697287 22.093154 4 (A1)--O -11.369741 15.997644 5 (B2)--O -11.368935 16.009625 6 (A1)--O -1.490346 1.807419 7 (B2)--O -1.265950 2.123920 8 (A1)--O -1.212413 1.887895 9 (A1)--O -0.934794 1.710236 10 (B2)--O -0.885531 1.659632 11 (B1)--O -0.836635 1.374739 12 (A1)--O -0.805195 1.477056 13 (B2)--O -0.685707 1.474263 14 (A1)--O -0.681640 1.651596 15 (A1)--O -0.572035 1.835909 16 (B1)--O -0.553329 1.308728 17 (B2)--O -0.538721 2.014616 18 (A2)--O -0.492605 1.518634 19 (B1)--V 0.021604 1.505404 20 (A1)--V 0.175670 1.065053 21 (A2)--V 0.175935 1.478318 22 (B1)--V 0.235453 0.949585 23 (A1)--V 0.245672 1.357614 24 (B2)--V 0.253203 2.095781 25 (B2)--V 0.274487 1.094890 26 (A1)--V 0.290088 1.853934 27 (A1)--V 0.352078 1.381930 28 (B2)--V 0.489152 1.865418 29 (B2)--V 0.543536 1.771268 30 (A1)--V 0.694553 1.607964 31 (B1)--V 0.694600 2.068133 32 (B2)--V 0.750443 2.310158 33 (A2)--V 0.782158 2.158581 34 (A1)--V 0.803694 2.946814 35 (A1)--V 0.836628 2.064946 36 (A1)--V 0.866549 2.219358 37 (B2)--V 0.886646 3.006859 38 (B1)--V 0.894680 2.459631 39 (A1)--V 0.956524 2.552066 40 (A2)--V 0.985046 2.867210 41 (B2)--V 0.996002 2.762763 42 (B2)--V 1.010261 2.463181 43 (B1)--V 1.035810 2.443627 44 (A1)--V 1.049207 2.928712 45 (B1)--V 1.058142 3.145934 46 (A1)--V 1.086985 2.648378 47 (B2)--V 1.108490 2.464495 48 (A1)--V 1.116834 2.357163 49 (B2)--V 1.166174 2.460818 50 (B2)--V 1.363115 2.580392 51 (A1)--V 1.369511 2.191289 52 (A2)--V 1.525316 2.505137 53 (B1)--V 1.568571 2.555550 54 (B1)--V 1.653033 2.706629 55 (B2)--V 1.684211 2.509245 56 (A1)--V 1.714912 2.764925 57 (A2)--V 1.733226 2.804255 58 (A1)--V 1.767855 2.768762 59 (A1)--V 2.088043 3.245472 60 (B2)--V 2.119067 3.542990 61 (B2)--V 2.190497 3.659031 62 (A1)--V 2.229900 3.731300 63 (A2)--V 2.320386 3.345764 64 (B1)--V 2.331210 3.302739 65 (A1)--V 2.359729 3.735849 66 (A1)--V 2.463666 3.866808 67 (B1)--V 2.508487 3.579246 68 (B2)--V 2.517188 3.743720 69 (A2)--V 2.586634 3.597800 70 (B1)--V 2.708548 3.822187 71 (A2)--V 2.794797 3.807545 72 (A1)--V 2.802384 4.046690 73 (B2)--V 2.846214 4.377373 74 (B2)--V 2.891849 4.381513 75 (A1)--V 2.977736 4.610154 76 (A1)--V 3.052148 4.501619 77 (B2)--V 3.190826 4.477461 78 (B2)--V 3.301950 4.938677 79 (A1)--V 4.029834 9.891782 80 (B2)--V 4.191633 10.161430 81 (A1)--V 4.364661 10.249390 82 (A1)--V 4.411418 10.214130 83 (B2)--V 4.668433 10.113450 Total kinetic energy from orbitals= 2.402413352484D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2H-123-triazole (2H-prot) Storage needed: 21083 in NPA, 27901 in NBO ( 33553937 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99962 -15.63893 2 N 1 S Val( 2S) 1.35437 -0.86117 3 N 1 S Ryd( 3S) 0.00105 1.74843 4 N 1 S Ryd( 4S) 0.00004 4.07897 5 N 1 px Val( 2p) 1.51996 -0.46555 6 N 1 px Ryd( 3p) 0.00043 1.09211 7 N 1 py Val( 2p) 1.10566 -0.32621 8 N 1 py Ryd( 3p) 0.00323 0.95386 9 N 1 pz Val( 2p) 1.36137 -0.42138 10 N 1 pz Ryd( 3p) 0.00371 0.97933 11 N 1 dxy Ryd( 3d) 0.00131 1.99676 12 N 1 dxz Ryd( 3d) 0.00365 2.44619 13 N 1 dyz Ryd( 3d) 0.00338 2.53322 14 N 1 dx2y2 Ryd( 3d) 0.00372 2.47190 15 N 1 dz2 Ryd( 3d) 0.00114 2.09594 16 N 2 S Cor( 1S) 1.99948 -15.51167 17 N 2 S Val( 2S) 1.48341 -0.79569 18 N 2 S Ryd( 3S) 0.00097 1.84394 19 N 2 S Ryd( 4S) 0.00001 4.02851 20 N 2 px Val( 2p) 1.23438 -0.27728 21 N 2 px Ryd( 3p) 0.00240 0.97826 22 N 2 py Val( 2p) 1.33894 -0.30478 23 N 2 py Ryd( 3p) 0.00355 1.01208 24 N 2 pz Val( 2p) 1.17495 -0.25600 25 N 2 pz Ryd( 3p) 0.00504 1.06008 26 N 2 dxy Ryd( 3d) 0.00321 2.09912 27 N 2 dxz Ryd( 3d) 0.00312 2.02724 28 N 2 dyz Ryd( 3d) 0.00483 2.50458 29 N 2 dx2y2 Ryd( 3d) 0.00453 2.28450 30 N 2 dz2 Ryd( 3d) 0.00248 2.43161 31 C 3 S Cor( 1S) 1.99934 -11.23110 32 C 3 S Val( 2S) 1.00132 -0.30309 33 C 3 S Ryd( 3S) 0.00278 1.10519 34 C 3 S Ryd( 4S) 0.00006 4.22578 35 C 3 px Val( 2p) 0.76165 -0.09981 36 C 3 px Ryd( 3p) 0.00082 0.73934 37 C 3 py Val( 2p) 1.05387 -0.09752 38 C 3 py Ryd( 3p) 0.00771 0.88725 39 C 3 pz Val( 2p) 1.03314 -0.08924 40 C 3 pz Ryd( 3p) 0.00834 0.98001 41 C 3 dxy Ryd( 3d) 0.00041 2.08407 42 C 3 dxz Ryd( 3d) 0.00187 2.28206 43 C 3 dyz Ryd( 3d) 0.00165 2.69959 44 C 3 dx2y2 Ryd( 3d) 0.00116 2.53062 45 C 3 dz2 Ryd( 3d) 0.00159 2.69979 46 C 4 S Cor( 1S) 1.99934 -11.23110 47 C 4 S Val( 2S) 1.00132 -0.30309 48 C 4 S Ryd( 3S) 0.00278 1.10519 49 C 4 S Ryd( 4S) 0.00006 4.22578 50 C 4 px Val( 2p) 0.76165 -0.09981 51 C 4 px Ryd( 3p) 0.00082 0.73934 52 C 4 py Val( 2p) 1.05387 -0.09752 53 C 4 py Ryd( 3p) 0.00771 0.88725 54 C 4 pz Val( 2p) 1.03314 -0.08924 55 C 4 pz Ryd( 3p) 0.00834 0.98001 56 C 4 dxy Ryd( 3d) 0.00041 2.08407 57 C 4 dxz Ryd( 3d) 0.00187 2.28206 58 C 4 dyz Ryd( 3d) 0.00165 2.69959 59 C 4 dx2y2 Ryd( 3d) 0.00116 2.53062 60 C 4 dz2 Ryd( 3d) 0.00159 2.69979 61 N 5 S Cor( 1S) 1.99948 -15.51167 62 N 5 S Val( 2S) 1.48341 -0.79569 63 N 5 S Ryd( 3S) 0.00097 1.84394 64 N 5 S Ryd( 4S) 0.00001 4.02851 65 N 5 px Val( 2p) 1.23438 -0.27728 66 N 5 px Ryd( 3p) 0.00240 0.97826 67 N 5 py Val( 2p) 1.33894 -0.30478 68 N 5 py Ryd( 3p) 0.00355 1.01208 69 N 5 pz Val( 2p) 1.17495 -0.25600 70 N 5 pz Ryd( 3p) 0.00504 1.06008 71 N 5 dxy Ryd( 3d) 0.00321 2.09912 72 N 5 dxz Ryd( 3d) 0.00312 2.02724 73 N 5 dyz Ryd( 3d) 0.00483 2.50458 74 N 5 dx2y2 Ryd( 3d) 0.00453 2.28450 75 N 5 dz2 Ryd( 3d) 0.00248 2.43161 76 H 6 S Val( 1S) 0.70732 0.17795 77 H 6 S Ryd( 2S) 0.00028 0.64499 78 H 7 S Val( 1S) 0.70732 0.17795 79 H 7 S Ryd( 2S) 0.00028 0.64499 80 H 8 S Val( 1S) 0.47285 0.25864 81 H 8 S Ryd( 2S) 0.00122 0.68196 82 H 9 S Val( 1S) 0.47285 0.25864 83 H 9 S Ryd( 2S) 0.00122 0.68196 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.36264 1.99962 5.34136 0.02166 7.36264 N 2 -0.26132 1.99948 5.23168 0.03015 7.26132 C 3 0.12431 1.99934 3.84997 0.02638 5.87569 C 4 0.12431 1.99934 3.84997 0.02638 5.87569 N 5 -0.26132 1.99948 5.23168 0.03015 7.26132 H 6 0.29240 0.00000 0.70732 0.00028 0.70760 H 7 0.29240 0.00000 0.70732 0.00028 0.70760 H 8 0.52593 0.00000 0.47285 0.00122 0.47407 H 9 0.52593 0.00000 0.47285 0.00122 0.47407 ======================================================================= * Total * 1.00000 9.99726 25.86501 0.13773 36.00000 Natural Population -------------------------------------------------------- Core 9.99726 ( 99.9726% of 10) Valence 25.86501 ( 99.4808% of 26) Natural Minimal Basis 35.86227 ( 99.6174% of 36) Natural Rydberg Basis 0.13773 ( 0.3826% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 3.99)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.48)2p( 3.75)3p( 0.01)3d( 0.02) C 3 [core]2S( 1.00)2p( 2.85)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.00)2p( 2.85)3p( 0.02)3d( 0.01) N 5 [core]2S( 1.48)2p( 3.75)3p( 0.01)3d( 0.02) H 6 1S( 0.71) H 7 1S( 0.71) H 8 1S( 0.47) H 9 1S( 0.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 35.67473 0.32527 5 11 0 2 0 0 0.13 2(2) 1.90 35.67473 0.32527 5 11 0 2 0 0 0.13 3(1) 1.80 35.67473 0.32527 5 11 0 2 0 0 0.13 4(2) 1.80 35.67473 0.32527 5 11 0 2 0 0 0.13 5(1) 1.70 35.67473 0.32527 5 11 0 2 0 0 0.13 6(2) 1.70 35.67473 0.32527 5 11 0 2 0 0 0.13 7(1) 1.60 35.67473 0.32527 5 11 0 2 0 0 0.13 8(2) 1.60 35.67473 0.32527 5 11 0 2 0 0 0.13 9(1) 1.50 34.74986 1.25014 5 9 0 4 0 2 0.70 10(2) 1.50 34.74986 1.25014 5 9 0 4 0 2 0.70 11(1) 1.90 35.67473 0.32527 5 11 0 2 0 0 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99727 ( 99.973% of 10) Valence Lewis 25.67747 ( 98.759% of 26) ================== ============================ Total Lewis 35.67473 ( 99.096% of 36) ----------------------------------------------------- Valence non-Lewis 0.27365 ( 0.760% of 36) Rydberg non-Lewis 0.05161 ( 0.143% of 36) ================== ============================ Total non-Lewis 0.32527 ( 0.904% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98779) BD ( 1) N 1 - N 2 ( 57.65%) 0.7593* N 1 s( 25.31%)p 2.94( 74.49%)d 0.01( 0.20%) 0.0001 0.5030 -0.0070 -0.0022 0.0000 0.0000 -0.7054 -0.0305 -0.4961 0.0162 0.0000 0.0000 0.0376 -0.0241 0.0036 ( 42.35%) 0.6508* N 2 s( 16.76%)p 4.94( 82.74%)d 0.03( 0.50%) -0.0001 0.4089 -0.0210 0.0014 0.0000 0.0000 0.7233 -0.0055 0.5490 0.0530 0.0000 0.0000 0.0354 -0.0583 -0.0185 2. (1.98779) BD ( 1) N 1 - N 5 ( 57.65%) 0.7593* N 1 s( 25.31%)p 2.94( 74.49%)d 0.01( 0.20%) 0.0001 0.5030 -0.0070 -0.0022 0.0000 0.0000 0.7054 0.0305 -0.4961 0.0162 0.0000 0.0000 -0.0376 -0.0241 0.0036 ( 42.35%) 0.6508* N 5 s( 16.76%)p 4.94( 82.74%)d 0.03( 0.50%) -0.0001 0.4089 -0.0210 0.0014 0.0000 0.0000 -0.7233 0.0055 0.5490 0.0530 0.0000 0.0000 -0.0354 -0.0583 -0.0185 3. (1.97849) BD ( 1) N 1 - H 8 ( 76.50%) 0.8747* N 1 s( 24.69%)p 3.04( 75.15%)d 0.01( 0.16%) 0.0001 -0.4969 -0.0044 -0.0019 0.7063 -0.0109 0.0000 0.0000 -0.5025 0.0018 0.0000 0.0311 0.0000 -0.0250 0.0005 ( 23.50%) 0.4847* H 8 s(100.00%) -1.0000 0.0056 4. (1.97849) BD ( 1) N 1 - H 9 ( 76.50%) 0.8747* N 1 s( 24.69%)p 3.04( 75.15%)d 0.01( 0.16%) -0.0001 0.4969 0.0044 0.0019 0.7063 -0.0109 0.0000 0.0000 0.5025 -0.0018 0.0000 0.0311 0.0000 0.0250 -0.0005 ( 23.50%) 0.4847* H 9 s(100.00%) 1.0000 -0.0056 5. (1.99237) BD ( 1) N 2 - C 3 ( 59.70%) 0.7727* N 2 s( 39.36%)p 1.53( 60.22%)d 0.01( 0.42%) 0.0000 0.6273 -0.0097 -0.0006 0.0000 0.0000 0.2146 -0.0202 -0.7451 -0.0256 0.0000 0.0000 -0.0483 -0.0140 0.0404 ( 40.30%) 0.6348* C 3 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) -0.0001 0.5549 -0.0364 -0.0008 0.0000 0.0000 -0.3223 -0.0689 0.7612 0.0396 0.0000 0.0000 -0.0177 -0.0003 0.0295 6. (1.94349) BD ( 2) N 2 - C 3 ( 62.67%) 0.7916* N 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0511 -0.0500 0.0000 0.0000 0.0000 ( 37.33%) 0.6110* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0238 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0507 0.0000 0.0000 0.0000 7. (1.98982) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 33.11%)p 2.02( 66.75%)d 0.00( 0.14%) 0.0001 0.5754 0.0061 -0.0002 0.0000 0.0000 0.8128 0.0061 -0.0715 -0.0424 0.0000 0.0000 0.0003 -0.0320 -0.0182 ( 50.00%) 0.7071* C 4 s( 33.11%)p 2.02( 66.75%)d 0.00( 0.14%) 0.0001 0.5754 0.0061 -0.0002 0.0000 0.0000 -0.8128 -0.0061 -0.0715 -0.0424 0.0000 0.0000 -0.0003 -0.0320 -0.0182 8. (1.98196) BD ( 1) C 3 - H 7 ( 64.64%) 0.8040* C 3 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) 0.0004 -0.5994 -0.0159 -0.0003 0.0000 0.0000 0.4795 -0.0156 0.6392 -0.0263 0.0000 0.0000 -0.0251 0.0088 -0.0138 ( 35.36%) 0.5946* H 7 s(100.00%) -1.0000 -0.0013 9. (1.99237) BD ( 1) C 4 - N 5 ( 40.30%) 0.6348* C 4 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) -0.0001 0.5549 -0.0364 -0.0008 0.0000 0.0000 0.3223 0.0689 0.7612 0.0396 0.0000 0.0000 0.0177 -0.0003 0.0295 ( 59.70%) 0.7727* N 5 s( 39.36%)p 1.53( 60.22%)d 0.01( 0.42%) 0.0000 0.6273 -0.0097 -0.0006 0.0000 0.0000 -0.2146 0.0202 -0.7451 -0.0256 0.0000 0.0000 0.0483 -0.0140 0.0404 10. (1.94349) BD ( 2) C 4 - N 5 ( 37.33%) 0.6110* C 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0238 0.0000 0.0000 0.0000 0.0000 0.0042 0.0507 0.0000 0.0000 0.0000 ( 62.67%) 0.7916* N 5 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0189 0.0000 0.0000 0.0000 0.0000 -0.0511 -0.0500 0.0000 0.0000 0.0000 11. (1.98196) BD ( 1) C 4 - H 6 ( 64.64%) 0.8040* C 4 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) 0.0004 -0.5994 -0.0159 -0.0003 0.0000 0.0000 -0.4795 0.0156 0.6392 -0.0263 0.0000 0.0000 0.0251 0.0088 -0.0138 ( 35.36%) 0.5946* H 6 s(100.00%) -1.0000 -0.0013 12. (1.99962) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99948) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99934) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99948) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.95972) LP ( 1) N 2 s( 43.84%)p 1.28( 56.04%)d 0.00( 0.11%) -0.0003 0.6621 0.0110 -0.0001 0.0000 0.0000 -0.6517 0.0114 0.3681 -0.0065 0.0000 0.0000 0.0213 0.0246 0.0094 18. (1.95972) LP ( 1) N 5 s( 43.84%)p 1.28( 56.04%)d 0.00( 0.11%) -0.0003 0.6621 0.0110 -0.0001 0.0000 0.0000 0.6517 -0.0114 0.3681 -0.0065 0.0000 0.0000 -0.0213 0.0246 0.0094 19. (0.00445) RY*( 1) N 1 s( 15.81%)p 4.18( 66.11%)d 1.14( 18.08%) 0.0000 -0.0095 0.3974 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0204 0.8128 0.0000 0.0000 0.0000 -0.2376 -0.3526 20. (0.00178) RY*( 2) N 1 s( 0.00%)p 1.00( 76.92%)d 0.30( 23.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0634 0.8748 0.0000 0.0000 0.0000 0.0000 -0.4804 0.0000 0.0000 21. (0.00131) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00111) RY*( 4) N 1 s( 18.89%)p 0.32( 6.07%)d 3.97( 75.03%) 0.0000 -0.0049 0.4223 -0.1026 0.0000 0.0000 0.0000 0.0000 -0.0230 0.2454 0.0000 0.0000 0.0000 0.5254 0.6887 23. (0.00095) RY*( 5) N 1 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) 0.0000 0.0000 0.0000 0.0000 -0.0466 -0.3062 0.0000 0.0000 0.0000 0.0000 0.0000 0.9508 0.0000 0.0000 0.0000 24. (0.00013) RY*( 6) N 1 s( 0.00%)p 1.00( 23.36%)d 3.28( 76.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.4826 0.0000 0.0000 0.0000 0.0000 0.8755 0.0000 0.0000 25. (0.00003) RY*( 7) N 1 s( 8.74%)p 0.02( 0.19%)d10.42( 91.07%) 26. (0.00000) RY*( 8) N 1 s( 90.39%)p 0.00( 0.15%)d 0.10( 9.46%) 27. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 90.60%)d 0.10( 9.40%) 28. (0.00000) RY*(10) N 1 s( 66.17%)p 0.42( 27.71%)d 0.09( 6.12%) 29. (0.00288) RY*( 1) N 2 s( 0.17%)p99.99( 98.46%)d 7.96( 1.36%) 0.0000 -0.0083 -0.0287 0.0287 0.0000 0.0000 -0.0258 -0.9554 -0.0027 0.2667 0.0000 0.0000 0.1119 -0.0040 0.0331 30. (0.00215) RY*( 2) N 2 s( 0.00%)p 1.00( 94.50%)d 0.06( 5.50%) 0.0000 0.0000 0.0000 0.0000 0.0291 0.9717 0.0000 0.0000 0.0000 0.0000 0.0205 0.2336 0.0000 0.0000 0.0000 31. (0.00172) RY*( 3) N 2 s( 0.06%)p99.99( 97.71%)d37.27( 2.23%) 0.0000 0.0034 0.0242 0.0003 0.0000 0.0000 -0.0254 0.2763 -0.0556 0.9471 0.0000 0.0000 0.1138 0.0913 -0.0316 32. (0.00058) RY*( 4) N 2 s( 34.80%)p 0.02( 0.56%)d 1.86( 64.64%) 0.0000 0.0055 0.5898 0.0088 0.0000 0.0000 -0.0196 0.0198 -0.0501 -0.0482 0.0000 0.0000 0.5123 -0.5121 -0.3488 33. (0.00017) RY*( 5) N 2 s( 53.60%)p 0.01( 0.32%)d 0.86( 46.08%) 0.0000 -0.0069 0.7130 0.1661 0.0000 0.0000 0.0356 -0.0161 0.0379 0.0160 0.0000 0.0000 -0.2023 0.1931 0.6185 34. (0.00011) RY*( 6) N 2 s( 0.00%)p 1.00( 5.15%)d18.40( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0571 -0.2197 0.0000 0.0000 0.0000 0.0000 -0.2838 0.9316 0.0000 0.0000 0.0000 35. (0.00010) RY*( 7) N 2 s( 5.09%)p 0.40( 2.01%)d18.24( 92.89%) 0.0000 0.0251 0.1907 0.1180 0.0000 0.0000 0.0545 -0.0208 -0.0182 -0.1281 0.0000 0.0000 0.3096 0.8181 -0.4046 36. (0.00001) RY*( 8) N 2 s( 8.63%)p 0.20( 1.71%)d10.39( 89.66%) 37. (0.00000) RY*( 9) N 2 s( 97.68%)p 0.00( 0.21%)d 0.02( 2.10%) 38. (0.00000) RY*(10) N 2 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 39. (0.00659) RY*( 1) C 3 s( 14.51%)p 5.18( 75.17%)d 0.71( 10.32%) 0.0000 0.0226 0.3795 -0.0246 0.0000 0.0000 -0.0669 0.2351 0.0391 -0.8309 0.0000 0.0000 -0.2549 -0.0588 -0.1864 40. (0.00341) RY*( 2) C 3 s( 1.76%)p53.12( 93.35%)d 2.79( 4.90%) 0.0000 -0.0205 0.0776 0.1055 0.0000 0.0000 0.0041 -0.9514 -0.0590 -0.1575 0.0000 0.0000 -0.2005 -0.0455 -0.0818 41. (0.00057) RY*( 3) C 3 s( 0.00%)p 1.00( 27.87%)d 2.59( 72.13%) 0.0000 0.0000 0.0000 0.0000 0.0302 0.5270 0.0000 0.0000 0.0000 0.0000 0.8013 -0.2816 0.0000 0.0000 0.0000 42. (0.00053) RY*( 4) C 3 s( 45.39%)p 0.58( 26.10%)d 0.63( 28.51%) 0.0000 0.0045 0.6732 0.0251 0.0000 0.0000 0.0043 0.0640 0.0235 0.5063 0.0000 0.0000 -0.2135 -0.1283 -0.4723 43. (0.00032) RY*( 5) C 3 s( 0.00%)p 1.00( 70.38%)d 0.42( 29.62%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.8389 0.0000 0.0000 0.0000 0.0000 -0.4386 0.3223 0.0000 0.0000 0.0000 44. (0.00020) RY*( 6) C 3 s( 31.59%)p 0.02( 0.60%)d 2.15( 67.81%) 0.0000 0.0051 0.5595 -0.0538 0.0000 0.0000 0.0293 -0.0665 0.0066 0.0263 0.0000 0.0000 0.1077 0.5284 0.6223 45. (0.00004) RY*( 7) C 3 s( 6.19%)p 0.59( 3.66%)d14.57( 90.16%) 46. (0.00001) RY*( 8) C 3 s( 96.70%)p 0.01( 1.38%)d 0.02( 1.92%) 47. (0.00001) RY*( 9) C 3 s( 3.86%)p 0.02( 0.08%)d24.86( 96.06%) 48. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 2.01%)d48.65( 97.99%) 49. (0.00659) RY*( 1) C 4 s( 14.51%)p 5.18( 75.17%)d 0.71( 10.32%) 0.0000 0.0226 0.3795 -0.0246 0.0000 0.0000 0.0669 -0.2351 0.0391 -0.8309 0.0000 0.0000 0.2549 -0.0588 -0.1864 50. (0.00341) RY*( 2) C 4 s( 1.76%)p53.12( 93.35%)d 2.79( 4.90%) 0.0000 -0.0205 0.0776 0.1055 0.0000 0.0000 -0.0041 0.9514 -0.0590 -0.1575 0.0000 0.0000 0.2005 -0.0455 -0.0818 51. (0.00057) RY*( 3) C 4 s( 0.00%)p 1.00( 27.87%)d 2.59( 72.13%) 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.5270 0.0000 0.0000 0.0000 0.0000 0.8013 0.2816 0.0000 0.0000 0.0000 52. (0.00053) RY*( 4) C 4 s( 45.39%)p 0.58( 26.10%)d 0.63( 28.51%) 0.0000 0.0045 0.6732 0.0251 0.0000 0.0000 -0.0043 -0.0640 0.0235 0.5063 0.0000 0.0000 0.2135 -0.1283 -0.4723 53. (0.00032) RY*( 5) C 4 s( 0.00%)p 1.00( 70.38%)d 0.42( 29.62%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.8389 0.0000 0.0000 0.0000 0.0000 0.4386 0.3223 0.0000 0.0000 0.0000 54. (0.00020) RY*( 6) C 4 s( 31.59%)p 0.02( 0.60%)d 2.15( 67.81%) 0.0000 0.0051 0.5595 -0.0538 0.0000 0.0000 -0.0293 0.0665 0.0066 0.0263 0.0000 0.0000 -0.1077 0.5284 0.6223 55. (0.00004) RY*( 7) C 4 s( 6.19%)p 0.59( 3.66%)d14.57( 90.16%) 56. (0.00001) RY*( 8) C 4 s( 96.70%)p 0.01( 1.38%)d 0.02( 1.92%) 57. (0.00001) RY*( 9) C 4 s( 3.86%)p 0.02( 0.08%)d24.86( 96.06%) 58. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 2.01%)d48.65( 97.99%) 59. (0.00288) RY*( 1) N 5 s( 0.17%)p99.99( 98.46%)d 7.96( 1.36%) 0.0000 -0.0083 -0.0287 0.0287 0.0000 0.0000 0.0258 0.9554 -0.0027 0.2667 0.0000 0.0000 -0.1119 -0.0040 0.0331 60. (0.00215) RY*( 2) N 5 s( 0.00%)p 1.00( 94.50%)d 0.06( 5.50%) 0.0000 0.0000 0.0000 0.0000 0.0291 0.9717 0.0000 0.0000 0.0000 0.0000 -0.0205 0.2336 0.0000 0.0000 0.0000 61. (0.00172) RY*( 3) N 5 s( 0.06%)p99.99( 97.71%)d37.27( 2.23%) 0.0000 0.0034 0.0242 0.0003 0.0000 0.0000 0.0254 -0.2763 -0.0556 0.9471 0.0000 0.0000 -0.1138 0.0913 -0.0316 62. (0.00058) RY*( 4) N 5 s( 34.80%)p 0.02( 0.56%)d 1.86( 64.64%) 0.0000 0.0055 0.5898 0.0088 0.0000 0.0000 0.0196 -0.0198 -0.0501 -0.0482 0.0000 0.0000 -0.5123 -0.5121 -0.3488 63. (0.00017) RY*( 5) N 5 s( 53.60%)p 0.01( 0.32%)d 0.86( 46.08%) 0.0000 -0.0069 0.7130 0.1661 0.0000 0.0000 -0.0356 0.0161 0.0379 0.0160 0.0000 0.0000 0.2023 0.1931 0.6185 64. (0.00011) RY*( 6) N 5 s( 0.00%)p 1.00( 5.15%)d18.40( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0571 -0.2197 0.0000 0.0000 0.0000 0.0000 0.2838 0.9316 0.0000 0.0000 0.0000 65. (0.00010) RY*( 7) N 5 s( 5.09%)p 0.40( 2.01%)d18.24( 92.89%) 0.0000 0.0251 0.1907 0.1180 0.0000 0.0000 -0.0545 0.0208 -0.0182 -0.1281 0.0000 0.0000 -0.3096 0.8181 -0.4046 66. (0.00001) RY*( 8) N 5 s( 8.63%)p 0.20( 1.71%)d10.39( 89.66%) 67. (0.00000) RY*( 9) N 5 s( 97.68%)p 0.00( 0.21%)d 0.02( 2.10%) 68. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 69. (0.00028) RY*( 1) H 6 s(100.00%) -0.0013 1.0000 70. (0.00028) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 71. (0.00124) RY*( 1) H 8 s(100.00%) 0.0056 1.0000 72. (0.00124) RY*( 1) H 9 s(100.00%) 0.0056 1.0000 73. (0.03445) BD*( 1) N 1 - N 2 ( 42.35%) 0.6508* N 1 s( 25.31%)p 2.94( 74.49%)d 0.01( 0.20%) -0.0001 -0.5030 0.0070 0.0022 0.0000 0.0000 0.7054 0.0305 0.4961 -0.0162 0.0000 0.0000 -0.0376 0.0241 -0.0036 ( 57.65%) -0.7593* N 2 s( 16.76%)p 4.94( 82.74%)d 0.03( 0.50%) 0.0001 -0.4089 0.0210 -0.0014 0.0000 0.0000 -0.7233 0.0055 -0.5490 -0.0530 0.0000 0.0000 -0.0354 0.0583 0.0185 74. (0.03445) BD*( 1) N 1 - N 5 ( 42.35%) 0.6508* N 1 s( 25.31%)p 2.94( 74.49%)d 0.01( 0.20%) -0.0001 -0.5030 0.0070 0.0022 0.0000 0.0000 -0.7054 -0.0305 0.4961 -0.0162 0.0000 0.0000 0.0376 0.0241 -0.0036 ( 57.65%) -0.7593* N 5 s( 16.76%)p 4.94( 82.74%)d 0.03( 0.50%) 0.0001 -0.4089 0.0210 -0.0014 0.0000 0.0000 0.7233 -0.0055 -0.5490 -0.0530 0.0000 0.0000 0.0354 0.0583 0.0185 75. (0.01039) BD*( 1) N 1 - H 8 ( 23.50%) 0.4847* N 1 s( 24.69%)p 3.04( 75.15%)d 0.01( 0.16%) -0.0001 0.4969 0.0044 0.0019 -0.7063 0.0109 0.0000 0.0000 0.5025 -0.0018 0.0000 -0.0311 0.0000 0.0250 -0.0005 ( 76.50%) -0.8747* H 8 s(100.00%) 1.0000 -0.0056 76. (0.01039) BD*( 1) N 1 - H 9 ( 23.50%) 0.4847* N 1 s( 24.69%)p 3.04( 75.15%)d 0.01( 0.16%) 0.0001 -0.4969 -0.0044 -0.0019 -0.7063 0.0109 0.0000 0.0000 -0.5025 0.0018 0.0000 -0.0311 0.0000 -0.0250 0.0005 ( 76.50%) -0.8747* H 9 s(100.00%) -1.0000 0.0056 77. (0.00599) BD*( 1) N 2 - C 3 ( 40.30%) 0.6348* N 2 s( 39.36%)p 1.53( 60.22%)d 0.01( 0.42%) 0.0000 -0.6273 0.0097 0.0006 0.0000 0.0000 -0.2146 0.0202 0.7451 0.0256 0.0000 0.0000 0.0483 0.0140 -0.0404 ( 59.70%) -0.7727* C 3 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) 0.0001 -0.5549 0.0364 0.0008 0.0000 0.0000 0.3223 0.0689 -0.7612 -0.0396 0.0000 0.0000 0.0177 0.0003 -0.0295 78. (0.06123) BD*( 2) N 2 - C 3 ( 37.33%) 0.6110* N 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 -0.9973 0.0189 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0500 0.0000 0.0000 0.0000 ( 62.67%) -0.7916* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 -0.9984 0.0238 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0507 0.0000 0.0000 0.0000 79. (0.02935) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 33.11%)p 2.02( 66.75%)d 0.00( 0.14%) -0.0001 -0.5754 -0.0061 0.0002 0.0000 0.0000 -0.8128 -0.0061 0.0715 0.0424 0.0000 0.0000 -0.0003 0.0320 0.0182 ( 50.00%) -0.7071* C 4 s( 33.11%)p 2.02( 66.75%)d 0.00( 0.14%) -0.0001 -0.5754 -0.0061 0.0002 0.0000 0.0000 0.8128 0.0061 0.0715 0.0424 0.0000 0.0000 0.0003 0.0320 0.0182 80. (0.01010) BD*( 1) C 3 - H 7 ( 35.36%) 0.5946* C 3 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) -0.0004 0.5994 0.0159 0.0003 0.0000 0.0000 -0.4795 0.0156 -0.6392 0.0263 0.0000 0.0000 0.0251 -0.0088 0.0138 ( 64.64%) -0.8040* H 7 s(100.00%) 1.0000 0.0013 81. (0.00599) BD*( 1) C 4 - N 5 ( 59.70%) 0.7727* C 4 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) -0.0001 0.5549 -0.0364 -0.0008 0.0000 0.0000 0.3223 0.0689 0.7612 0.0396 0.0000 0.0000 0.0177 -0.0003 0.0295 ( 40.30%) -0.6348* N 5 s( 39.36%)p 1.53( 60.22%)d 0.01( 0.42%) 0.0000 0.6273 -0.0097 -0.0006 0.0000 0.0000 -0.2146 0.0202 -0.7451 -0.0256 0.0000 0.0000 0.0483 -0.0140 0.0404 82. (0.06123) BD*( 2) C 4 - N 5 ( 62.67%) 0.7916* C 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0238 0.0000 0.0000 0.0000 0.0000 0.0042 0.0507 0.0000 0.0000 0.0000 ( 37.33%) -0.6110* N 5 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0189 0.0000 0.0000 0.0000 0.0000 -0.0511 -0.0500 0.0000 0.0000 0.0000 83. (0.01010) BD*( 1) C 4 - H 6 ( 35.36%) 0.5946* C 4 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) -0.0004 0.5994 0.0159 0.0003 0.0000 0.0000 0.4795 -0.0156 -0.6392 0.0263 0.0000 0.0000 -0.0251 -0.0088 0.0138 ( 64.64%) -0.8040* H 6 s(100.00%) 1.0000 0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 124.0 270.0 -- -- -- 50.0 90.0 6.0 2. BD ( 1) N 1 - N 5 124.0 90.0 -- -- -- 50.0 270.0 6.0 5. BD ( 1) N 2 - C 3 158.7 90.0 165.8 90.0 7.2 26.0 270.0 4.7 6. BD ( 2) N 2 - C 3 158.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1) C 3 - C 4 90.0 90.0 97.9 90.0 7.9 97.9 270.0 7.9 9. BD ( 1) C 4 - N 5 21.3 90.0 26.0 90.0 4.7 165.8 270.0 7.2 10. BD ( 2) C 4 - N 5 21.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 17. LP ( 1) N 2 -- -- 60.5 270.0 -- -- -- -- 18. LP ( 1) N 5 -- -- 60.5 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 40. RY*( 2) C 3 3.58 2.15 0.078 1. BD ( 1) N 1 - N 2 / 61. RY*( 3) N 5 0.80 2.16 0.037 1. BD ( 1) N 1 - N 2 / 79. BD*( 1) C 3 - C 4 0.84 1.72 0.034 1. BD ( 1) N 1 - N 2 / 80. BD*( 1) C 3 - H 7 5.25 1.79 0.087 2. BD ( 1) N 1 - N 5 / 31. RY*( 3) N 2 0.80 2.16 0.037 2. BD ( 1) N 1 - N 5 / 50. RY*( 2) C 4 3.58 2.15 0.078 2. BD ( 1) N 1 - N 5 / 79. BD*( 1) C 3 - C 4 0.84 1.72 0.034 2. BD ( 1) N 1 - N 5 / 83. BD*( 1) C 4 - H 6 5.25 1.79 0.087 3. BD ( 1) N 1 - H 8 / 30. RY*( 2) N 2 1.40 2.00 0.047 3. BD ( 1) N 1 - H 8 / 60. RY*( 2) N 5 1.40 2.00 0.047 3. BD ( 1) N 1 - H 8 / 77. BD*( 1) N 2 - C 3 1.14 1.75 0.040 3. BD ( 1) N 1 - H 8 / 78. BD*( 2) N 2 - C 3 2.49 1.09 0.047 3. BD ( 1) N 1 - H 8 / 81. BD*( 1) C 4 - N 5 1.14 1.75 0.040 3. BD ( 1) N 1 - H 8 / 82. BD*( 2) C 4 - N 5 2.49 1.09 0.047 4. BD ( 1) N 1 - H 9 / 30. RY*( 2) N 2 1.40 2.00 0.047 4. BD ( 1) N 1 - H 9 / 60. RY*( 2) N 5 1.40 2.00 0.047 4. BD ( 1) N 1 - H 9 / 77. BD*( 1) N 2 - C 3 1.14 1.75 0.040 4. BD ( 1) N 1 - H 9 / 78. BD*( 2) N 2 - C 3 2.49 1.09 0.047 4. BD ( 1) N 1 - H 9 / 81. BD*( 1) C 4 - N 5 1.14 1.75 0.040 4. BD ( 1) N 1 - H 9 / 82. BD*( 2) C 4 - N 5 2.49 1.09 0.047 5. BD ( 1) N 2 - C 3 / 19. RY*( 1) N 1 1.76 2.53 0.060 5. BD ( 1) N 2 - C 3 / 49. RY*( 1) C 4 1.30 2.31 0.049 5. BD ( 1) N 2 - C 3 / 75. BD*( 1) N 1 - H 8 1.06 1.86 0.040 5. BD ( 1) N 2 - C 3 / 76. BD*( 1) N 1 - H 9 1.06 1.86 0.040 5. BD ( 1) N 2 - C 3 / 80. BD*( 1) C 3 - H 7 0.88 1.94 0.037 5. BD ( 1) N 2 - C 3 / 83. BD*( 1) C 4 - H 6 1.73 1.94 0.052 6. BD ( 2) N 2 - C 3 / 21. RY*( 3) N 1 0.73 2.51 0.039 6. BD ( 2) N 2 - C 3 / 23. RY*( 5) N 1 0.65 2.95 0.040 6. BD ( 2) N 2 - C 3 / 51. RY*( 3) C 4 0.83 2.28 0.039 6. BD ( 2) N 2 - C 3 / 75. BD*( 1) N 1 - H 8 2.80 1.16 0.051 6. BD ( 2) N 2 - C 3 / 76. BD*( 1) N 1 - H 9 2.80 1.16 0.051 6. BD ( 2) N 2 - C 3 / 82. BD*( 2) C 4 - N 5 18.36 0.66 0.098 7. BD ( 1) C 3 - C 4 / 29. RY*( 1) N 2 0.53 1.94 0.029 7. BD ( 1) C 3 - C 4 / 31. RY*( 3) N 2 1.75 2.07 0.054 7. BD ( 1) C 3 - C 4 / 59. RY*( 1) N 5 0.53 1.94 0.029 7. BD ( 1) C 3 - C 4 / 61. RY*( 3) N 5 1.75 2.07 0.054 7. BD ( 1) C 3 - C 4 / 73. BD*( 1) N 1 - N 2 0.91 1.39 0.032 7. BD ( 1) C 3 - C 4 / 74. BD*( 1) N 1 - N 5 0.91 1.39 0.032 7. BD ( 1) C 3 - C 4 / 80. BD*( 1) C 3 - H 7 0.67 1.69 0.030 7. BD ( 1) C 3 - C 4 / 83. BD*( 1) C 4 - H 6 0.67 1.69 0.030 8. BD ( 1) C 3 - H 7 / 29. RY*( 1) N 2 1.89 1.78 0.052 8. BD ( 1) C 3 - H 7 / 49. RY*( 1) C 4 0.60 1.90 0.030 8. BD ( 1) C 3 - H 7 / 50. RY*( 2) C 4 0.54 1.89 0.029 8. BD ( 1) C 3 - H 7 / 73. BD*( 1) N 1 - N 2 6.63 1.23 0.081 8. BD ( 1) C 3 - H 7 / 77. BD*( 1) N 2 - C 3 0.99 1.60 0.036 8. BD ( 1) C 3 - H 7 / 81. BD*( 1) C 4 - N 5 1.98 1.60 0.050 9. BD ( 1) C 4 - N 5 / 19. RY*( 1) N 1 1.76 2.53 0.060 9. BD ( 1) C 4 - N 5 / 39. RY*( 1) C 3 1.30 2.31 0.049 9. BD ( 1) C 4 - N 5 / 75. BD*( 1) N 1 - H 8 1.06 1.86 0.040 9. BD ( 1) C 4 - N 5 / 76. BD*( 1) N 1 - H 9 1.06 1.86 0.040 9. BD ( 1) C 4 - N 5 / 80. BD*( 1) C 3 - H 7 1.73 1.94 0.052 9. BD ( 1) C 4 - N 5 / 83. BD*( 1) C 4 - H 6 0.88 1.94 0.037 10. BD ( 2) C 4 - N 5 / 21. RY*( 3) N 1 0.73 2.51 0.039 10. BD ( 2) C 4 - N 5 / 23. RY*( 5) N 1 0.65 2.95 0.040 10. BD ( 2) C 4 - N 5 / 41. RY*( 3) C 3 0.83 2.28 0.039 10. BD ( 2) C 4 - N 5 / 75. BD*( 1) N 1 - H 8 2.80 1.16 0.051 10. BD ( 2) C 4 - N 5 / 76. BD*( 1) N 1 - H 9 2.80 1.16 0.051 10. BD ( 2) C 4 - N 5 / 78. BD*( 2) N 2 - C 3 18.36 0.66 0.098 11. BD ( 1) C 4 - H 6 / 39. RY*( 1) C 3 0.60 1.90 0.030 11. BD ( 1) C 4 - H 6 / 40. RY*( 2) C 3 0.54 1.89 0.029 11. BD ( 1) C 4 - H 6 / 59. RY*( 1) N 5 1.89 1.78 0.052 11. BD ( 1) C 4 - H 6 / 74. BD*( 1) N 1 - N 5 6.63 1.23 0.081 11. BD ( 1) C 4 - H 6 / 77. BD*( 1) N 2 - C 3 1.98 1.60 0.050 11. BD ( 1) C 4 - H 6 / 81. BD*( 1) C 4 - N 5 0.99 1.60 0.036 12. CR ( 1) N 1 / 31. RY*( 3) N 2 0.66 16.73 0.094 12. CR ( 1) N 1 / 61. RY*( 3) N 5 0.66 16.73 0.094 12. CR ( 1) N 1 / 71. RY*( 1) H 8 0.60 16.32 0.088 12. CR ( 1) N 1 / 72. RY*( 1) H 9 0.60 16.32 0.088 13. CR ( 1) N 2 / 20. RY*( 2) N 1 0.67 16.68 0.094 13. CR ( 1) N 2 / 39. RY*( 1) C 3 3.48 16.60 0.215 13. CR ( 1) N 2 / 73. BD*( 1) N 1 - N 2 0.81 15.93 0.103 14. CR ( 1) C 3 / 31. RY*( 3) N 2 1.30 12.32 0.113 14. CR ( 1) C 3 / 50. RY*( 2) C 4 1.20 12.31 0.108 14. CR ( 1) C 3 / 70. RY*( 1) H 7 0.85 11.88 0.090 14. CR ( 1) C 3 / 83. BD*( 1) C 4 - H 6 0.70 11.95 0.082 15. CR ( 1) C 4 / 40. RY*( 2) C 3 1.20 12.31 0.108 15. CR ( 1) C 4 / 61. RY*( 3) N 5 1.30 12.32 0.113 15. CR ( 1) C 4 / 69. RY*( 1) H 6 0.85 11.88 0.090 15. CR ( 1) C 4 / 80. BD*( 1) C 3 - H 7 0.70 11.95 0.082 16. CR ( 1) N 5 / 20. RY*( 2) N 1 0.67 16.68 0.094 16. CR ( 1) N 5 / 49. RY*( 1) C 4 3.48 16.60 0.215 16. CR ( 1) N 5 / 74. BD*( 1) N 1 - N 5 0.81 15.93 0.103 17. LP ( 1) N 2 / 19. RY*( 1) N 1 0.72 2.02 0.034 17. LP ( 1) N 2 / 22. RY*( 4) N 1 0.50 2.88 0.034 17. LP ( 1) N 2 / 39. RY*( 1) C 3 5.61 1.80 0.091 17. LP ( 1) N 2 / 74. BD*( 1) N 1 - N 5 8.13 1.13 0.086 17. LP ( 1) N 2 / 79. BD*( 1) C 3 - C 4 7.01 1.36 0.087 17. LP ( 1) N 2 / 80. BD*( 1) C 3 - H 7 0.93 1.43 0.033 18. LP ( 1) N 5 / 19. RY*( 1) N 1 0.72 2.02 0.034 18. LP ( 1) N 5 / 22. RY*( 4) N 1 0.50 2.88 0.034 18. LP ( 1) N 5 / 49. RY*( 1) C 4 5.61 1.80 0.091 18. LP ( 1) N 5 / 73. BD*( 1) N 1 - N 2 8.13 1.13 0.086 18. LP ( 1) N 5 / 79. BD*( 1) C 3 - C 4 7.01 1.36 0.087 18. LP ( 1) N 5 / 83. BD*( 1) C 4 - H 6 0.93 1.43 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4N3) 1. BD ( 1) N 1 - N 2 1.98779 -1.07090 80(v),40(v),79(v),61(v) 2. BD ( 1) N 1 - N 5 1.98779 -1.07090 83(v),50(v),79(v),31(v) 3. BD ( 1) N 1 - H 8 1.97849 -0.95587 78(v),82(v),30(v),60(v) 77(v),81(v) 4. BD ( 1) N 1 - H 9 1.97849 -0.95587 78(v),82(v),30(v),60(v) 77(v),81(v) 5. BD ( 1) N 2 - C 3 1.99237 -1.22193 19(v),83(v),49(v),75(v) 76(v),80(g) 6. BD ( 2) N 2 - C 3 1.94349 -0.51802 82(v),75(v),76(v),51(v) 21(v),23(v) 7. BD ( 1) C 3 - C 4 1.98982 -0.97329 31(v),61(v),73(v),74(v) 80(g),83(g),29(v),59(v) 8. BD ( 1) C 3 - H 7 1.98196 -0.80769 73(v),81(v),29(v),77(g) 49(v),50(v) 9. BD ( 1) C 4 - N 5 1.99237 -1.22193 19(v),80(v),39(v),75(v) 76(v),83(g) 10. BD ( 2) C 4 - N 5 1.94349 -0.51802 78(v),75(v),76(v),41(v) 21(v),23(v) 11. BD ( 1) C 4 - H 6 1.98196 -0.80769 74(v),77(v),59(v),81(g) 39(v),40(v) 12. CR ( 1) N 1 1.99962 -15.63901 31(v),61(v),71(v),72(v) 13. CR ( 1) N 2 1.99948 -15.51228 39(v),73(g),20(v) 14. CR ( 1) C 3 1.99934 -11.23146 31(v),50(v),70(v),83(v) 15. CR ( 1) C 4 1.99934 -11.23146 61(v),40(v),69(v),80(v) 16. CR ( 1) N 5 1.99948 -15.51228 49(v),74(g),20(v) 17. LP ( 1) N 2 1.95972 -0.71492 74(v),79(v),39(v),80(v) 19(v),22(v) 18. LP ( 1) N 5 1.95972 -0.71492 73(v),79(v),49(v),83(v) 19(v),22(v) 19. RY*( 1) N 1 0.00445 1.30690 20. RY*( 2) N 1 0.00178 1.16574 21. RY*( 3) N 1 0.00131 1.99676 22. RY*( 4) N 1 0.00111 2.16025 23. RY*( 5) N 1 0.00095 2.43661 24. RY*( 6) N 1 0.00013 2.30395 25. RY*( 7) N 1 0.00003 2.49612 26. RY*( 8) N 1 0.00000 3.83262 27. RY*( 9) N 1 0.00000 1.09685 28. RY*( 10) N 1 0.00000 1.57438 29. RY*( 1) N 2 0.00288 0.97152 30. RY*( 2) N 2 0.00215 1.04636 31. RY*( 3) N 2 0.00172 1.09286 32. RY*( 4) N 2 0.00058 2.42919 33. RY*( 5) N 2 0.00017 2.19118 34. RY*( 6) N 2 0.00011 1.92263 35. RY*( 7) N 2 0.00010 2.18878 36. RY*( 8) N 2 0.00001 2.20139 37. RY*( 9) N 2 0.00000 4.06978 38. RY*( 10) N 2 0.00000 2.14053 39. RY*( 1) C 3 0.00659 1.09004 40. RY*( 2) C 3 0.00341 1.07984 41. RY*( 3) C 3 0.00057 1.76376 42. RY*( 4) C 3 0.00053 1.45522 43. RY*( 5) C 3 0.00032 1.20880 44. RY*( 6) C 3 0.00020 2.16539 45. RY*( 7) C 3 0.00004 2.59457 46. RY*( 8) C 3 0.00001 4.14383 47. RY*( 9) C 3 0.00001 2.55701 48. RY*( 10) C 3 0.00000 2.13191 49. RY*( 1) C 4 0.00659 1.09004 50. RY*( 2) C 4 0.00341 1.07984 51. RY*( 3) C 4 0.00057 1.76376 52. RY*( 4) C 4 0.00053 1.45522 53. RY*( 5) C 4 0.00032 1.20880 54. RY*( 6) C 4 0.00020 2.16539 55. RY*( 7) C 4 0.00004 2.59457 56. RY*( 8) C 4 0.00001 4.14383 57. RY*( 9) C 4 0.00001 2.55701 58. RY*( 10) C 4 0.00000 2.13191 59. RY*( 1) N 5 0.00288 0.97152 60. RY*( 2) N 5 0.00215 1.04636 61. RY*( 3) N 5 0.00172 1.09286 62. RY*( 4) N 5 0.00058 2.42919 63. RY*( 5) N 5 0.00017 2.19118 64. RY*( 6) N 5 0.00011 1.92263 65. RY*( 7) N 5 0.00010 2.18878 66. RY*( 8) N 5 0.00001 2.20139 67. RY*( 9) N 5 0.00000 4.06978 68. RY*( 10) N 5 0.00000 2.14053 69. RY*( 1) H 6 0.00028 0.64415 70. RY*( 1) H 7 0.00028 0.64415 71. RY*( 1) H 8 0.00124 0.67763 72. RY*( 1) H 9 0.00124 0.67763 73. BD*( 1) N 1 - N 2 0.03445 0.41888 74. BD*( 1) N 1 - N 5 0.03445 0.41888 75. BD*( 1) N 1 - H 8 0.01039 0.63861 76. BD*( 1) N 1 - H 9 0.01039 0.63861 77. BD*( 1) N 2 - C 3 0.00599 0.79240 78. BD*( 2) N 2 - C 3 0.06123 0.13703 79. BD*( 1) C 3 - C 4 0.02935 0.64786 80. BD*( 1) C 3 - H 7 0.01010 0.71962 81. BD*( 1) C 4 - N 5 0.00599 0.79240 82. BD*( 2) C 4 - N 5 0.06123 0.13703 83. BD*( 1) C 4 - H 6 0.01010 0.71962 ------------------------------- Total Lewis 35.67473 ( 99.0965%) Valence non-Lewis 0.27365 ( 0.7601%) Rydberg non-Lewis 0.05161 ( 0.1434%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H4N3(1+)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\2H-123-triazole (2H-prot)\\1,1\N\N,1,1.45 2375042\C,2,1.297106342,1,102.6350459\C,3,1.464522,2,111.3441708,1,0., 0\N,1,1.452375042,2,112.0415667,3,0.,0\H,4,1.082405368,3,127.6739031,2 ,180.,0\H,3,1.082405368,4,127.6739031,5,180.,0\H,1,1.036966986,2,109.2 010694,3,121.1123302,0\H,1,1.036966986,2,109.2010694,3,-121.1123302,0\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-241.1656106\MP2=-241.9006111\ RMSD=7.821e-09\PG=C02V [C2(N1),SGV(C2H2N2),SGV'(H2)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:59:56 2019.